[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C29H31NO5 — CID 1359459

IUPAC[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2OCc2ccccc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C29H31NO5/c1-19-26(29(32)35-18-21-11-8-16-33-21)27(28-23(30-19)13-7-14-24(28)31)22-12-5-6-15-25(22)34-17-20-9-3-2-4-10-20/h2-6,9-10,12,15,21,27,30H,7-8,11,13-14,16-18H2,1H3/t21-,27+/m0/s1
InChIKeyGQPKQMMTUQDVGD-KDYSTLNUSA-N
MW473.57 g/mol
LogP4.96
Rot. Bonds7

About [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1359459) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1359459
Molecular FormulaC29H31NO5
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Name[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2OCc2ccccc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C29H31NO5/c1-19-26(29(32)35-18-21-11-8-16-33-21)27(28-23(30-19)13-7-14-24(28)31)22-12-5-6-15-25(22)34-17-20-9-3-2-4-10-20/h2-6,9-10,12,15,21,27,30H,7-8,11,13-14,16-18H2,1H3/t21-,27+/m0/s1
InChIKeyGQPKQMMTUQDVGD-KDYSTLNUSA-N
XLogP4.96
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-oxolan-2-yl]methyl (4R)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359457
[(2S)-oxolan-2-yl]methyl (4S)-4-(4-methoxy-3-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1043772
propyl 2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3128851
[(2R)-oxolan-2-yl]methyl (4R)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359664
[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(4-phenylphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1038044
[(2R)-oxolan-2-yl]methyl (4R)-4-(4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1073308
[(2R)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1084640
[(2S)-oxolan-2-yl]methyl (4S)-4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1286329
benzyl 2-methyl-5-oxo-4-(2-propan-2-yloxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847666
(4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1120814
[(2S)-oxolan-2-yl]methyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113338
[(2R)-oxolan-2-yl]methyl (4S)-2,7,7-trimethyl-5-oxo-4-(3-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1367622

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1359459) is [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccccc2OCc2ccccc2)C2=C(CCCC2=O)N1.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is GQPKQMMTUQDVGD-KDYSTLNUSA-N. The full InChI is InChI=1S/C29H31NO5/c1-19-26(29(32)35-18-21-11-8-16-33-21)27(28-23(30-19)13-7-14-24(28)31)22-12-5-6-15-25(22)34-17-20-9-3-2-4-10-20/h2-6,9-10,12,15,21,27,30H,7-8,11,13-14,16-18H2,1H3/t21-,27+/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 473.57 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1359459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).